4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

C12H18N4O2S2 — CID 805196

IUPAC4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C12H18N4O2S2/c1-15-6-8-16(9-7-15)12(19)14-10-2-4-11(5-3-10)20(13,17)18/h2-5H,6-9H2,1H3,(H,14,19)(H2,13,17,18)
InChIKeyMLWPMNPWPULRKL-UHFFFAOYSA-N
MW314.44 g/mol
LogP0.28
Rot. Bonds2

About 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 805196) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID805196
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C12H18N4O2S2/c1-15-6-8-16(9-7-15)12(19)14-10-2-4-11(5-3-10)20(13,17)18/h2-5H,6-9H2,1H3,(H,14,19)(H2,13,17,18)
InChIKeyMLWPMNPWPULRKL-UHFFFAOYSA-N
XLogP0.28
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 805196) is 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is MLWPMNPWPULRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-15-6-8-16(9-7-15)12(19)14-10-2-4-11(5-3-10)20(13,17)18/h2-5H,6-9H2,1H3,(H,14,19)(H2,13,17,18).
What are the key properties of 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 805196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).